[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
PubChem CID: 16216646
Connections displayed (default: 10).
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C41H64O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZGZUWRLLUWUNP-MQMWEIQBSA-N |
| Fcsp3 | 0.8780487804878049 |
| Logs | -4.006 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.095 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 764.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4151900000000035 |
| Inchi | InChI=1S/C41H64O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,22-34,42-48,50H,1,9-19H2,2-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@](C(=C)CC5)(C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients